3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide

C17H18FN3O2 — CID 146152908

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NC2c3cccc(F)c3OC2C)N=N1
InChIInChI=1S/C17H18FN3O2/c1-3-4-9-17(20-21-17)10-8-14(22)19-15-11(2)23-16-12(15)6-5-7-13(16)18/h1,5-7,11,15H,4,8-10H2,2H3,(H,19,22)
InChIKeyFGPMMUQAJOXSAP-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.12
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide (PubChem CID 146152908) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
PubChem CID146152908
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NC2c3cccc(F)c3OC2C)N=N1
InChIInChI=1S/C17H18FN3O2/c1-3-4-9-17(20-21-17)10-8-14(22)19-15-11(2)23-16-12(15)6-5-7-13(16)18/h1,5-7,11,15H,4,8-10H2,2H3,(H,19,22)
InChIKeyFGPMMUQAJOXSAP-UHFFFAOYSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 167863301
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 83907940
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
7-fluoro-N-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 81480868
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612
3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
CID 167867290
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
CID 166417864

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide (CID 146152908) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide is C#CCCC1(CCC(=O)NC2c3cccc(F)c3OC2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide?
The InChIKey is FGPMMUQAJOXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-3-4-9-17(20-21-17)10-8-14(22)19-15-11(2)23-16-12(15)6-5-7-13(16)18/h1,5-7,11,15H,4,8-10H2,2H3,(H,19,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide has a molecular weight of 315.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide is sourced from PubChem (CID 146152908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).